Hi Ross,
I don't think it's necessary to close mdcrd, mdout, and mden;
just restrt and mdinfo. The original purpose for mdinfo
was to reflect current state, since mdout isn't flushed. Is it
better to have all files out of sync than to have the basic
ones in sync? Normally without syncing anything, mdcrd would
be ahead of restrt, since it would be written more frequently;
is this better than having a restrt you can use in the event
of a crash?
Bill
"Ross Walker" <ross.rosswalker.co.uk> wrote:
> Hi Bill,
>
> > My vote is for closing a restrt every time it is written, to
> > gaurantee that it is flushed. Possibly this could be done by
> > an independent thread, to avoid slowing everything else down?
>
> Unfortunately it is not quite as simple as this. I believe we need to also
> open and close the mdinfo file, mdcrd file, mdvel file, mdout file, mden
> file and any other output files. Otherwise you run the risk of none of these
> being in sync. I.e. it is possible that your restart file could end up being
> ahead of your mdout and mdcrd files if we also don't flush them which would
> be bad.
>
> Using independent threads for I/O would entail big changes to the code
> unfortunately. :-(
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
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Received on Tue Apr 10 2012 - 16:00:06 PDT
